Mercurial > repos > recetox > matchms_filtering

view test-data/add_key/add_key_test2.msp @ 15:6161895506ff draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:36:26 +0000
parents
children
line wrap: on
line source

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Perylene
RETENTION_TIME: None
RETENTION_INDEX: 2886.9
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.08595400000002
NUM PEAKS: 3
250.07765   0.3282529462971431
252.09323   1.0
253.09656   0.20573802940517583

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Phenanthrene
RETENTION_TIME: None
RETENTION_INDEX: 1832.9
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 177.070224
NUM PEAKS: 5
152.0619    0.1657993569424221
176.062     0.24558560966311757
177.06982   0.12764433529926775
178.0775    1.0
179.08078   0.16394988149600653